methyl 1-benzylsulfonyl-N-(oxan-2-yloxy)methanimidothioate

C14H19NO4S2 — CID 142626930

IUPACmethyl 1-benzylsulfonyl-N-(oxan-2-yloxy)methanimidothioate
SMILESCSC(=NOC1CCCCO1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C14H19NO4S2/c1-20-14(15-19-13-9-5-6-10-18-13)21(16,17)11-12-7-3-2-4-8-12/h2-4,7-8,13H,5-6,9-11H2,1H3
InChIKeyJFKLFAGXMCUHHR-UHFFFAOYSA-N
MW329.44 g/mol
LogP2.78
Rot. Bonds4

About methyl 1-benzylsulfonyl-N-(oxan-2-yloxy)methanimidothioate

methyl 1-benzylsulfonyl-N-(oxan-2-yloxy)methanimidothioate (PubChem CID 142626930) has the molecular formula C14H19NO4S2 and a molecular weight of 329.44 g/mol. Its IUPAC name is methyl 1-benzylsulfonyl-N-(oxan-2-yloxy)methanimidothioate.

Molecular Properties

Compound Namemethyl 1-benzylsulfonyl-N-(oxan-2-yloxy)methanimidothioate
PubChem CID142626930
Molecular FormulaC14H19NO4S2
Molecular Weight329.44 g/mol
Exact Mass329.08
IUPAC Namemethyl 1-benzylsulfonyl-N-(oxan-2-yloxy)methanimidothioate
SMILESCSC(=NOC1CCCCO1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C14H19NO4S2/c1-20-14(15-19-13-9-5-6-10-18-13)21(16,17)11-12-7-3-2-4-8-12/h2-4,7-8,13H,5-6,9-11H2,1H3
InChIKeyJFKLFAGXMCUHHR-UHFFFAOYSA-N
XLogP2.78
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2Z)-N-methyl-2-(oxan-2-yloxyimino)-3-phenylpropanamide
CID 59421110
oxan-2-yl 3-phenylpropanoate
CID 10609743
but-3-en-2-yl (E)-N-(oxan-2-yloxy)benzenecarboximidate
CID 11076663
bis(oxan-2-yl) 2-benzylpropanedioate
CID 14723470
N-(oxan-2-yloxy)-2-[(4-phenylphenyl)methylsulfonyl]benzamide
CID 10182459
[(2S,3S,4R,5E)-5-(oxan-2-yloxyimino)-1,3,4-tris(phenylmethoxy)pentan-2-yl] methanesulfonate
CID 177465861
methyl (2S)-2-(oxan-2-yloxy)-3-phenylpropanoate
CID 14804719
oxan-2-yl (2R)-2-hydroxy-3-phenylpropanoate
CID 131720683
2-methyl-2-(oxan-2-yloxy)-1-phenylpropan-1-one
CID 22163386
4-methyl-2-(oxan-2-yloxyimino)pentanoic acid
CID 54004954
benzyl 6-methyl-3-(oxan-2-yloxy)heptanoate
CID 10568752
2-(oxan-2-yloxy)-3-phenylpropanenitrile
CID 14767297

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzylsulfonyl-N-(oxan-2-yloxy)methanimidothioate?
The IUPAC name of methyl 1-benzylsulfonyl-N-(oxan-2-yloxy)methanimidothioate (CID 142626930) is methyl 1-benzylsulfonyl-N-(oxan-2-yloxy)methanimidothioate.
What is the SMILES notation for methyl 1-benzylsulfonyl-N-(oxan-2-yloxy)methanimidothioate?
The canonical SMILES for methyl 1-benzylsulfonyl-N-(oxan-2-yloxy)methanimidothioate is CSC(=NOC1CCCCO1)S(=O)(=O)Cc1ccccc1.
What is the InChIKey of methyl 1-benzylsulfonyl-N-(oxan-2-yloxy)methanimidothioate?
The InChIKey is JFKLFAGXMCUHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S2/c1-20-14(15-19-13-9-5-6-10-18-13)21(16,17)11-12-7-3-2-4-8-12/h2-4,7-8,13H,5-6,9-11H2,1H3.
What are the key properties of methyl 1-benzylsulfonyl-N-(oxan-2-yloxy)methanimidothioate?
methyl 1-benzylsulfonyl-N-(oxan-2-yloxy)methanimidothioate has a molecular weight of 329.44 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzylsulfonyl-N-(oxan-2-yloxy)methanimidothioate is sourced from PubChem (CID 142626930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).